sisl.io.gulp.gotSileGULP

class sisl.io.gulp.gotSileGULP(filename, *args, **kwargs)

Bases: SileGULP

GULP output file object

Parameters:

  • filename (str) – filename of the file

  • mode (str, optional) – opening mode of file, default to read-only

  • base (str, optional) – base directory of the file

Methods

base_directory([relative_to])

Retrieve the base directory of the file, relative to the path relative_to

close()

dir_file([filename, filename_base])

File of the current Sile

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

read_dynamical_matrix(**kwargs)

Returns a GULP dynamical matrix model for the output of GULP

read_geometry(**kwargs)

Reads a geometry and creates the GULP dynamical geometry

read_lattice([key])

Reads a Lattice and creates the GULP cell

read_lattice_nsc([key])

Reads the dimensions of the supercell

set_dyn_key(key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_dynamical_matrix_key(key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_geometry_key(key)

Overwrites internal key lookup value for the geometry vectors

set_key(segment, key)

Sets the segment lookup key

set_lattice_key(key)

Overwrites internal key lookup value for the cell vectors

set_supercell_key(key)

Overwrites internal key lookup value for the cell vectors

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

base_file

File of the current Sile

file

File of the current Sile

plot

Handles all plotting possibilities for a class
__init__(filename, mode='r', *args, **kwargs)

Just to pass away the args and kwargs

base_directory(relative_to='.')

Retrieve the base directory of the file, relative to the path relative_to

property base_file

File of the current Sile

close()
dir_file(filename=None, filename_base='')

File of the current Sile

property file

File of the current Sile

plot

Handles all plotting possibilities for a class

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters:

kwargs – keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_dynamical_matrix(**kwargs) → DynamicalMatrix[source]

Returns a GULP dynamical matrix model for the output of GULP

Parameters:

  • cutoff (float, optional) – absolute values below the cutoff are considered 0. Defaults to 0. eV/Ang**2.

  • hermitian (bool, optional) – if true (default), the returned dynamical matrix will be hermitian

  • dtype (np.dtype (np.float64)) – default data-type of the matrix

  • order (list of str, optional) – the order of which to try and read the dynamical matrix By default this is ['got'/'gout', 'FC']. Note that FC corresponds to the fcSileGULP file (FORCE_CONSTANTS_2ND).

Return type:

DynamicalMatrix

read_geometry(**kwargs) → Geometry[source]

Reads a geometry and creates the GULP dynamical geometry

Return type:

Geometry

read_lattice(key=None, **kwargs) → Lattice[source]

Reads a Lattice and creates the GULP cell

Return type:

Lattice

read_lattice_nsc(key=None)[source]

Reads the dimensions of the supercell

set_dyn_key(key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_dynamical_matrix_key(key)[source]

Overwrites internal key lookup value for the dynamical matrix vectors

set_geometry_key(key)[source]

Overwrites internal key lookup value for the geometry vectors

set_key(segment, key)[source]

Sets the segment lookup key

set_lattice_key(key)[source]

Overwrites internal key lookup value for the cell vectors

set_supercell_key(key)

Overwrites internal key lookup value for the cell vectors

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters:

**kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.